Entering Link 1 = C:\G09W\l1.exe PID= 3800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrc10\3rdyearlab\NH3BH3_optimization_631g_dp.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3_Optimization ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 1.23472 0.01661 0. H 1.62805 -0.54689 0.95925 H 1.62805 -0.53237 -0.96763 N -0.34528 0.01661 0. H -0.67862 -0.80341 0.46524 H -0.67862 0.82953 0.47754 H -0.67862 0.02372 -0.94278 H 1.62805 1.12909 0.00838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,8) 1.18 estimate D2E/DX2 ! ! R5 R(4,5) 1.0 estimate D2E/DX2 ! ! R6 R(4,6) 1.0 estimate D2E/DX2 ! ! R7 R(4,7) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -150.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -150.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -30.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -150.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -30.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.234718 0.016611 0.000000 2 1 0 1.628051 -0.546891 0.959247 3 1 0 1.628051 -0.532369 -0.967631 4 7 0 -0.345282 0.016611 0.000000 5 1 0 -0.678616 -0.803415 0.465238 6 1 0 -0.678616 0.829532 0.477544 7 1 0 -0.678616 0.023717 -0.942782 8 1 0 1.628051 1.129094 0.008384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 N 1.580000 2.265333 2.265333 0.000000 5 H 2.133010 2.372880 2.728972 1.000000 0.000000 6 H 2.133010 2.728972 3.043685 1.000000 1.632993 7 H 2.133010 3.043685 2.372880 1.000000 1.632993 8 H 1.180000 1.926932 1.926932 2.265333 3.043685 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 2.372880 2.728972 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.867778 2 1 0 -0.563502 -0.959247 -1.261111 3 1 0 -0.548981 0.967631 -1.261111 4 7 0 0.000000 0.000000 0.712222 5 1 0 -0.820026 -0.465238 1.045556 6 1 0 0.812921 -0.477544 1.045556 7 1 0 0.007105 0.942782 1.045556 8 1 0 1.112483 -0.008384 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012633 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7571000568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2169926520 A.U. after 11 cycles Convg = 0.1713D-08 -V/T = 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10421 0.10421 0.21536 0.23227 Alpha virt. eigenvalues -- 0.23227 0.26895 0.45769 0.45769 0.47918 Alpha virt. eigenvalues -- 0.66551 0.67487 0.67487 0.80612 0.80807 Alpha virt. eigenvalues -- 0.80807 0.88573 0.94504 0.94504 1.05443 Alpha virt. eigenvalues -- 1.16923 1.16923 1.46972 1.57071 1.57071 Alpha virt. eigenvalues -- 1.70504 1.84001 1.84001 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20190 2.20190 2.26470 2.26470 2.32678 Alpha virt. eigenvalues -- 2.50397 2.50397 2.58023 2.70261 2.74109 Alpha virt. eigenvalues -- 2.74109 2.96965 2.96965 3.11150 3.22135 Alpha virt. eigenvalues -- 3.27896 3.27896 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.635176 0.422666 0.422666 0.203236 -0.020747 -0.020747 2 H 0.422666 0.754373 -0.019644 -0.028822 -0.004191 0.000502 3 H 0.422666 -0.019644 0.754373 -0.028822 0.000502 0.003755 4 N 0.203236 -0.028822 -0.028822 6.393464 0.348329 0.348329 5 H -0.020747 -0.004191 0.000502 0.348329 0.403540 -0.019990 6 H -0.020747 0.000502 0.003755 0.348329 -0.019990 0.403540 7 H -0.020747 0.003755 -0.004191 0.348329 -0.019990 -0.019990 8 H 0.422666 -0.019644 -0.019644 -0.028822 0.003755 -0.004191 7 8 1 B -0.020747 0.422666 2 H 0.003755 -0.019644 3 H -0.004191 -0.019644 4 N 0.348329 -0.028822 5 H -0.019990 0.003755 6 H -0.019990 -0.004191 7 H 0.403540 0.000502 8 H 0.000502 0.754373 Mulliken atomic charges: 1 1 B -0.044169 2 H -0.108996 3 H -0.108996 4 N -0.555219 5 H 0.308792 6 H 0.308792 7 H 0.308792 8 H -0.108996 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.371157 4 N 0.371157 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 112.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7545 Tot= 5.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3583 YY= -15.3583 ZZ= -16.3436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3284 YY= 0.3284 ZZ= -0.6569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5180 YYY= 1.1055 ZZZ= 17.6993 XYY= 0.5180 XXY= -1.1055 XXZ= 7.9530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9530 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4860 YYYY= -32.4860 ZZZZ= -101.0234 XXXY= 0.0000 XXXZ= 0.3905 YYYX= 0.0000 YYYZ= 1.1807 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2032 YYZZ= -22.2032 XXYZ= -1.1807 YYXZ= -0.3905 ZZXY= 0.0000 N-N= 4.175710005677D+01 E-N=-2.757196331450D+02 KE= 8.261188041439D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.026918520 0.000000000 0.000000000 2 1 -0.000890413 -0.007461279 0.014523652 3 1 -0.000890413 -0.008847212 -0.013723483 4 7 0.001610542 0.000000000 0.000000000 5 1 -0.008619274 -0.012173823 0.005652518 6 1 -0.008619274 0.010982136 0.007716581 7 1 -0.008619274 0.001191687 -0.013369099 8 1 -0.000890413 0.016308491 -0.000800169 ------------------------------------------------------------------- Cartesian Forces: Max 0.026918520 RMS 0.009773977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024247281 RMS 0.009177369 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-8.75791514D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539491 RMS(Int)= 0.00151638 Iteration 2 RMS(Cart)= 0.00149567 RMS(Int)= 0.00046790 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046790 ClnCor: largest displacement from symmetrization is 4.91D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R2 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R3 2.98577 0.02425 0.00000 0.09281 0.09281 3.07858 R4 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R5 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 R6 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 R7 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 A1 1.91063 0.00699 0.00000 0.04145 0.04041 1.95105 A2 1.91063 -0.00699 0.00000 -0.04145 -0.04238 1.86825 A3 1.91063 0.00699 0.00000 0.04145 0.04041 1.95105 A4 1.91063 -0.00699 0.00000 -0.04145 -0.04238 1.86825 A5 1.91063 0.00699 0.00000 0.04145 0.04041 1.95105 A6 1.91063 -0.00699 0.00000 -0.04145 -0.04238 1.86825 A7 1.91063 0.00346 0.00000 0.02053 0.02031 1.93095 A8 1.91063 0.00346 0.00000 0.02053 0.02031 1.93095 A9 1.91063 0.00346 0.00000 0.02053 0.02031 1.93095 A10 1.91063 -0.00346 0.00000 -0.02053 -0.02074 1.88989 A11 1.91063 -0.00346 0.00000 -0.02053 -0.02074 1.88989 A12 1.91063 -0.00346 0.00000 -0.02053 -0.02074 1.88989 D1 -0.52360 -0.00065 0.00000 -0.05855 -0.05855 -0.58215 D2 1.57080 -0.00065 0.00000 -0.05855 -0.05855 1.51225 D3 -2.61799 -0.00065 0.00000 -0.05855 -0.05855 -2.67654 D4 1.57080 -0.00065 0.00000 -0.05855 -0.05855 1.51225 D5 -2.61799 -0.00065 0.00000 -0.05855 -0.05855 -2.67654 D6 -0.52360 -0.00065 0.00000 -0.05855 -0.05855 -0.58215 D7 -2.61799 -0.00065 0.00000 -0.05855 -0.05855 -2.67654 D8 -0.52360 -0.00065 0.00000 -0.05855 -0.05855 -0.58215 D9 1.57080 -0.00065 0.00000 -0.05855 -0.05855 1.51225 Item Value Threshold Converged? Maximum Force 0.024247 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.097519 0.001800 NO RMS Displacement 0.045231 0.001200 NO Predicted change in Energy=-4.661507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.283229 0.016611 0.000000 2 1 0 1.637709 -0.544954 1.010851 3 1 0 1.637709 -0.578029 -0.991755 4 7 0 -0.345883 0.016611 0.000000 5 1 0 -0.704244 -0.826797 0.440764 6 1 0 -0.704244 0.820028 0.510031 7 1 0 -0.704244 0.056602 -0.950795 8 1 0 1.637709 1.172817 -0.019096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209475 0.000000 3 H 1.209475 2.002879 0.000000 4 N 1.629113 2.296043 2.296043 0.000000 5 H 2.203556 2.426763 2.756581 1.016874 0.000000 6 H 2.203556 2.756581 3.113626 1.016874 1.648281 7 H 2.203556 3.113626 2.426763 1.016874 1.648281 8 H 1.209475 2.002879 2.002879 2.296043 3.113626 6 7 8 6 H 0.000000 7 H 1.648281 0.000000 8 H 2.426763 2.756581 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.905709 2 1 0 -0.561565 -1.010851 -1.260189 3 1 0 -0.594640 0.991755 -1.260189 4 7 0 0.000000 0.000000 0.723403 5 1 0 -0.843408 -0.440764 1.081764 6 1 0 0.803417 -0.510031 1.081764 7 1 0 0.039991 0.950795 1.081764 8 1 0 1.156205 0.019096 -1.260189 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5286102 17.9949625 17.9949625 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7979651995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2224698565 A.U. after 10 cycles Convg = 0.3695D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.016834281 0.000000000 0.000000000 2 1 -0.002623945 0.000007638 0.001666444 3 1 -0.002623945 -0.001447002 -0.000826607 4 7 -0.004555517 0.000000000 0.000000000 5 1 -0.001468976 -0.000824712 -0.000687724 6 1 -0.001468976 -0.000183230 0.001058083 7 1 -0.001468976 0.001007942 -0.000370360 8 1 -0.002623945 0.001439363 -0.000839837 ------------------------------------------------------------------- Cartesian Forces: Max 0.016834281 RMS 0.003780792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008962445 RMS 0.002458994 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.48D-03 DEPred=-4.66D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6275D-01 Trust test= 1.17D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05500 0.05500 0.06163 0.06163 Eigenvalues --- 0.12404 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.22903 0.26185 0.26185 0.28313 Eigenvalues --- 0.47688 0.47688 0.49515 RFO step: Lambda=-1.99553342D-03 EMin= 2.27358210D-03 Quartic linear search produced a step of 0.40696. Iteration 1 RMS(Cart)= 0.09247763 RMS(Int)= 0.00967936 Iteration 2 RMS(Cart)= 0.00835722 RMS(Int)= 0.00058459 Iteration 3 RMS(Cart)= 0.00004398 RMS(Int)= 0.00058276 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058276 ClnCor: largest displacement from symmetrization is 5.13D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28558 0.00062 0.02267 -0.01465 0.00802 2.29359 R2 2.28558 0.00062 0.02267 -0.01465 0.00802 2.29359 R3 3.07858 0.00896 0.03777 0.01865 0.05641 3.13499 R4 2.28558 0.00062 0.02267 -0.01465 0.00802 2.29359 R5 1.92161 0.00090 0.01298 -0.00771 0.00526 1.92688 R6 1.92161 0.00090 0.01298 -0.00771 0.00526 1.92688 R7 1.92161 0.00090 0.01298 -0.00771 0.00526 1.92688 A1 1.95105 0.00334 0.01645 0.01584 0.03091 1.98196 A2 1.86825 -0.00369 -0.01725 -0.01749 -0.03586 1.83239 A3 1.95105 0.00334 0.01645 0.01584 0.03091 1.98196 A4 1.86825 -0.00369 -0.01725 -0.01749 -0.03586 1.83239 A5 1.95105 0.00334 0.01645 0.01584 0.03091 1.98196 A6 1.86825 -0.00369 -0.01725 -0.01749 -0.03586 1.83239 A7 1.93095 0.00113 0.00827 0.00322 0.01134 1.94228 A8 1.93095 0.00113 0.00827 0.00322 0.01134 1.94228 A9 1.93095 0.00113 0.00827 0.00322 0.01134 1.94228 A10 1.88989 -0.00118 -0.00844 -0.00336 -0.01194 1.87795 A11 1.88989 -0.00118 -0.00844 -0.00336 -0.01194 1.87795 A12 1.88989 -0.00118 -0.00844 -0.00336 -0.01194 1.87795 D1 -0.58215 -0.00059 -0.02383 -0.18919 -0.21302 -0.79516 D2 1.51225 -0.00059 -0.02383 -0.18919 -0.21302 1.29923 D3 -2.67654 -0.00059 -0.02383 -0.18919 -0.21302 -2.88956 D4 1.51225 -0.00059 -0.02383 -0.18919 -0.21302 1.29923 D5 -2.67654 -0.00059 -0.02383 -0.18919 -0.21302 -2.88956 D6 -0.58215 -0.00059 -0.02383 -0.18919 -0.21302 -0.79516 D7 -2.67654 -0.00059 -0.02383 -0.18919 -0.21302 -2.88956 D8 -0.58215 -0.00059 -0.02383 -0.18919 -0.21302 -0.79516 D9 1.51225 -0.00059 -0.02383 -0.18919 -0.21302 1.29923 Item Value Threshold Converged? Maximum Force 0.008962 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.227760 0.001800 NO RMS Displacement 0.098463 0.001200 NO Predicted change in Energy=-1.341950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.317793 0.016611 0.000000 2 1 0 1.631684 -0.463376 1.069671 3 1 0 1.631684 -0.669757 -0.950517 4 7 0 -0.341173 0.016611 0.000000 5 1 0 -0.711311 -0.874635 0.329213 6 1 0 -0.711311 0.747341 0.607235 7 1 0 -0.711311 0.177128 -0.936449 8 1 0 1.631684 1.182967 -0.119154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213718 0.000000 3 H 1.213718 2.030703 0.000000 4 N 1.658966 2.294940 2.294940 0.000000 5 H 2.240528 2.491393 2.677557 1.019659 0.000000 6 H 2.240528 2.677557 3.150300 1.019659 1.645632 7 H 2.240528 3.150300 2.491393 1.019659 1.645632 8 H 1.213718 2.030703 2.030703 2.294940 3.150300 6 7 8 6 H 0.000000 7 H 1.645632 0.000000 8 H 2.491393 2.677557 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.931022 2 1 0 -0.479988 -1.069671 -1.244913 3 1 0 -0.686369 0.950517 -1.244913 4 7 0 0.000000 0.000000 0.727944 5 1 0 -0.891246 -0.329213 1.098082 6 1 0 0.730730 -0.607235 1.098082 7 1 0 0.160516 0.936449 1.098082 8 1 0 1.166356 0.119154 -1.244913 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3995292 17.5911175 17.5911175 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4682610676 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. SCF Done: E(RB3LYP) = -83.2241694931 A.U. after 10 cycles Convg = 0.7193D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.004172610 0.000000000 0.000000000 2 1 -0.000718991 0.001100152 -0.001137327 3 1 -0.000718991 0.000434878 0.001521423 4 7 -0.003893104 0.000000000 0.000000000 5 1 0.000625822 0.000420935 -0.000869256 6 1 0.000625822 -0.000963266 0.000070087 7 1 0.000625822 0.000542330 0.000799169 8 1 -0.000718991 -0.001535030 -0.000384096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004172610 RMS 0.001378445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002015637 RMS 0.000783369 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.70D-03 DEPred=-1.34D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 6.48D-01 DXNew= 8.4853D-01 1.9428D+00 Trust test= 1.27D+00 RLast= 6.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.05380 0.05380 0.06534 0.06534 Eigenvalues --- 0.12922 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.22462 0.26185 0.26185 0.28777 Eigenvalues --- 0.47688 0.47688 0.49965 RFO step: Lambda=-3.98154033D-04 EMin= 1.51845558D-03 Quartic linear search produced a step of 0.48219. Iteration 1 RMS(Cart)= 0.09142604 RMS(Int)= 0.00663964 Iteration 2 RMS(Cart)= 0.00613684 RMS(Int)= 0.00023761 Iteration 3 RMS(Cart)= 0.00002310 RMS(Int)= 0.00023623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023623 ClnCor: largest displacement from symmetrization is 1.73D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29359 -0.00162 0.00387 -0.00903 -0.00516 2.28844 R2 2.29359 -0.00162 0.00387 -0.00903 -0.00516 2.28844 R3 3.13499 0.00202 0.02720 -0.00350 0.02370 3.15869 R4 2.29359 -0.00162 0.00387 -0.00903 -0.00516 2.28844 R5 1.92688 -0.00088 0.00254 -0.00304 -0.00050 1.92637 R6 1.92688 -0.00088 0.00254 -0.00304 -0.00050 1.92637 R7 1.92688 -0.00088 0.00254 -0.00304 -0.00050 1.92637 A1 1.98196 0.00035 0.01491 -0.00531 0.00903 1.99099 A2 1.83239 -0.00043 -0.01729 0.00649 -0.01125 1.82114 A3 1.98196 0.00035 0.01491 -0.00531 0.00903 1.99099 A4 1.83239 -0.00043 -0.01729 0.00649 -0.01125 1.82114 A5 1.98196 0.00035 0.01491 -0.00531 0.00903 1.99099 A6 1.83239 -0.00043 -0.01729 0.00649 -0.01125 1.82114 A7 1.94228 -0.00030 0.00547 -0.00553 -0.00009 1.94219 A8 1.94228 -0.00030 0.00547 -0.00553 -0.00009 1.94219 A9 1.94228 -0.00030 0.00547 -0.00553 -0.00009 1.94219 A10 1.87795 0.00032 -0.00576 0.00588 0.00009 1.87804 A11 1.87795 0.00032 -0.00576 0.00588 0.00009 1.87804 A12 1.87795 0.00032 -0.00576 0.00588 0.00009 1.87804 D1 -0.79516 -0.00040 -0.10271 -0.10472 -0.20744 -1.00260 D2 1.29923 -0.00040 -0.10271 -0.10472 -0.20744 1.09179 D3 -2.88956 -0.00040 -0.10271 -0.10472 -0.20744 -3.09700 D4 1.29923 -0.00040 -0.10271 -0.10472 -0.20744 1.09179 D5 -2.88956 -0.00040 -0.10271 -0.10472 -0.20744 -3.09700 D6 -0.79516 -0.00040 -0.10271 -0.10472 -0.20744 -1.00260 D7 -2.88956 -0.00040 -0.10271 -0.10472 -0.20744 -3.09700 D8 -0.79516 -0.00040 -0.10271 -0.10472 -0.20744 -1.00260 D9 1.29923 -0.00040 -0.10271 -0.10472 -0.20744 1.09179 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.218351 0.001800 NO RMS Displacement 0.094777 0.001200 NO Predicted change in Energy=-5.191998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.329202 0.016611 0.000000 2 1 0 1.629212 -0.374070 1.106279 3 1 0 1.629212 -0.746114 -0.891479 4 7 0 -0.342307 0.016611 0.000000 5 1 0 -0.712263 -0.908542 0.215368 6 1 0 -0.712263 0.665702 0.693522 7 1 0 -0.712263 0.292674 -0.908890 8 1 0 1.629212 1.170018 -0.214800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210988 0.000000 3 H 1.210988 2.032107 0.000000 4 N 1.671509 2.294204 2.294204 0.000000 5 H 2.251638 2.561619 2.594995 1.019392 0.000000 6 H 2.251638 2.594995 3.160373 1.019392 1.645258 7 H 2.251638 3.160373 2.561619 1.019392 1.645258 8 H 1.210988 2.032107 2.032107 2.294204 3.160373 6 7 8 6 H 0.000000 7 H 1.645258 0.000000 8 H 2.561619 2.594995 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.940274 2 1 0 -0.390681 -1.106279 -1.240284 3 1 0 -0.762725 0.891479 -1.240284 4 7 0 0.000000 0.000000 0.731235 5 1 0 -0.925153 -0.215368 1.101192 6 1 0 0.649090 -0.693522 1.101192 7 1 0 0.276063 0.908890 1.101192 8 1 0 1.153407 0.214800 -1.240284 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3514958 17.4424168 17.4424168 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3856245878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246559942 A.U. after 10 cycles Convg = 0.9892D-09 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001177956 0.000000000 0.000000000 2 1 0.000194861 0.000317841 -0.000586330 3 1 0.000194861 0.000348856 0.000568423 4 7 -0.001444536 0.000000000 0.000000000 5 1 0.000679303 0.000355107 -0.000208621 6 1 0.000679303 -0.000358225 -0.000203221 7 1 0.000679303 0.000003118 0.000411842 8 1 0.000194861 -0.000666697 0.000017907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444536 RMS 0.000532910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000612887 RMS 0.000423766 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.87D-04 DEPred=-5.19D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 6.23D-01 DXNew= 1.4270D+00 1.8700D+00 Trust test= 9.37D-01 RLast= 6.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.05381 0.05381 0.06647 0.06647 Eigenvalues --- 0.13669 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.22487 0.26185 0.26185 0.28109 Eigenvalues --- 0.47688 0.47688 0.49506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.21042024D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14787 -0.14787 Iteration 1 RMS(Cart)= 0.01914691 RMS(Int)= 0.00020928 Iteration 2 RMS(Cart)= 0.00021389 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000959 ClnCor: largest displacement from symmetrization is 9.65D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28844 -0.00059 -0.00076 -0.00166 -0.00242 2.28601 R2 2.28844 -0.00059 -0.00076 -0.00166 -0.00242 2.28601 R3 3.15869 -0.00059 0.00350 -0.00540 -0.00190 3.15680 R4 2.28844 -0.00059 -0.00076 -0.00166 -0.00242 2.28601 R5 1.92637 -0.00061 -0.00007 -0.00131 -0.00138 1.92499 R6 1.92637 -0.00061 -0.00007 -0.00131 -0.00138 1.92499 R7 1.92637 -0.00061 -0.00007 -0.00131 -0.00138 1.92499 A1 1.99099 -0.00039 0.00134 -0.00375 -0.00244 1.98855 A2 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A3 1.99099 -0.00039 0.00134 -0.00375 -0.00244 1.98855 A4 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A5 1.99099 -0.00039 0.00134 -0.00375 -0.00244 1.98855 A6 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A7 1.94219 -0.00044 -0.00001 -0.00302 -0.00304 1.93915 A8 1.94219 -0.00044 -0.00001 -0.00302 -0.00304 1.93915 A9 1.94219 -0.00044 -0.00001 -0.00302 -0.00304 1.93915 A10 1.87804 0.00047 0.00001 0.00322 0.00323 1.88127 A11 1.87804 0.00047 0.00001 0.00322 0.00323 1.88127 A12 1.87804 0.00047 0.00001 0.00322 0.00323 1.88127 D1 -1.00260 -0.00007 -0.03067 -0.01103 -0.04170 -1.04430 D2 1.09179 -0.00007 -0.03067 -0.01103 -0.04170 1.05009 D3 -3.09700 -0.00007 -0.03067 -0.01103 -0.04170 -3.13870 D4 1.09179 -0.00007 -0.03067 -0.01103 -0.04170 1.05009 D5 -3.09700 -0.00007 -0.03067 -0.01103 -0.04170 -3.13870 D6 -1.00260 -0.00007 -0.03067 -0.01103 -0.04170 -1.04430 D7 -3.09700 -0.00007 -0.03067 -0.01103 -0.04170 -3.13870 D8 -1.00260 -0.00007 -0.03067 -0.01103 -0.04170 -1.04430 D9 1.09179 -0.00007 -0.03067 -0.01103 -0.04170 1.05009 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.043955 0.001800 NO RMS Displacement 0.019146 0.001200 NO Predicted change in Energy=-2.605902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.326285 0.016611 0.000000 2 1 0 1.629581 -0.355034 1.110531 3 1 0 1.629581 -0.759314 -0.877120 4 7 0 -0.344219 0.016611 0.000000 5 1 0 -0.711023 -0.914097 0.192108 6 1 0 -0.711023 0.648336 0.709964 7 1 0 -0.711023 0.315595 -0.902071 8 1 0 1.629581 1.164183 -0.233411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209706 0.000000 3 H 1.209706 2.028350 0.000000 4 N 1.670504 2.295058 2.295058 0.000000 5 H 2.248054 2.575749 2.577913 1.018660 0.000000 6 H 2.248054 2.577913 3.158915 1.018660 1.646017 7 H 2.248054 3.158915 2.575749 1.018660 1.646017 8 H 1.209706 2.028350 2.028350 2.295058 3.158915 6 7 8 6 H 0.000000 7 H 1.646017 0.000000 8 H 2.575749 2.577913 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.938643 2 1 0 -0.371646 -1.110531 -1.241939 3 1 0 -0.775926 0.877120 -1.241939 4 7 0 0.000000 0.000000 0.731862 5 1 0 -0.930709 -0.192108 1.098666 6 1 0 0.631724 -0.709964 1.098666 7 1 0 0.298984 0.902071 1.098666 8 1 0 1.147571 0.233411 -1.241939 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4886313 17.4612437 17.4612437 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4127629492 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246859167 A.U. after 9 cycles Convg = 0.2830D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000714348 0.000000000 0.000000000 2 1 0.000051780 0.000015560 -0.000015724 3 1 0.000051780 0.000005837 0.000021338 4 7 -0.000082218 0.000000000 0.000000000 5 1 0.000213742 0.000047390 -0.000015108 6 1 0.000213742 -0.000036779 -0.000033487 7 1 0.000213742 -0.000010611 0.000048595 8 1 0.000051780 -0.000021397 -0.000005613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714348 RMS 0.000167213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000559007 RMS 0.000141459 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.99D-05 DEPred=-2.61D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7691D-01 Trust test= 1.15D+00 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00174 0.05413 0.05413 0.06616 0.06616 Eigenvalues --- 0.11567 0.15406 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22656 0.26185 0.26185 0.28518 Eigenvalues --- 0.47688 0.47688 0.49097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45528736D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31629 -0.37407 0.05779 Iteration 1 RMS(Cart)= 0.00168980 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 7.00D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28601 -0.00001 -0.00047 0.00037 -0.00010 2.28592 R2 2.28601 -0.00001 -0.00047 0.00037 -0.00010 2.28592 R3 3.15680 -0.00056 -0.00197 -0.00173 -0.00370 3.15310 R4 2.28601 -0.00001 -0.00047 0.00037 -0.00010 2.28592 R5 1.92499 -0.00012 -0.00041 -0.00002 -0.00042 1.92457 R6 1.92499 -0.00012 -0.00041 -0.00002 -0.00042 1.92457 R7 1.92499 -0.00012 -0.00041 -0.00002 -0.00042 1.92457 A1 1.98855 -0.00006 -0.00129 0.00044 -0.00086 1.98770 A2 1.82422 0.00008 0.00162 -0.00055 0.00107 1.82529 A3 1.98855 -0.00006 -0.00129 0.00044 -0.00086 1.98770 A4 1.82422 0.00008 0.00162 -0.00055 0.00107 1.82529 A5 1.98855 -0.00006 -0.00129 0.00044 -0.00086 1.98770 A6 1.82422 0.00008 0.00162 -0.00055 0.00107 1.82529 A7 1.93915 -0.00016 -0.00096 -0.00051 -0.00147 1.93768 A8 1.93915 -0.00016 -0.00096 -0.00051 -0.00147 1.93768 A9 1.93915 -0.00016 -0.00096 -0.00051 -0.00147 1.93768 A10 1.88127 0.00017 0.00102 0.00054 0.00155 1.88282 A11 1.88127 0.00017 0.00102 0.00054 0.00155 1.88282 A12 1.88127 0.00017 0.00102 0.00054 0.00155 1.88282 D1 -1.04430 0.00000 -0.00120 -0.00124 -0.00244 -1.04675 D2 1.05009 0.00000 -0.00120 -0.00124 -0.00244 1.04765 D3 -3.13870 0.00000 -0.00120 -0.00124 -0.00244 -3.14114 D4 1.05009 0.00000 -0.00120 -0.00124 -0.00244 1.04765 D5 -3.13870 0.00000 -0.00120 -0.00124 -0.00244 -3.14114 D6 -1.04430 0.00000 -0.00120 -0.00124 -0.00244 -1.04675 D7 -3.13870 0.00000 -0.00120 -0.00124 -0.00244 -3.14114 D8 -1.04430 0.00000 -0.00120 -0.00124 -0.00244 -1.04675 D9 1.05009 0.00000 -0.00120 -0.00124 -0.00244 1.04765 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003778 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-1.996129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.324286 0.016611 0.000000 2 1 0 1.628826 -0.353837 1.110535 3 1 0 1.628826 -0.759916 -0.876085 4 7 0 -0.344262 0.016611 0.000000 5 1 0 -0.709587 -0.914702 0.190802 6 1 0 -0.709587 0.647508 0.711140 7 1 0 -0.709587 0.317028 -0.901942 8 1 0 1.628826 1.163587 -0.234450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209655 0.000000 3 H 1.209655 2.027699 0.000000 4 N 1.668548 2.294253 2.294253 0.000000 5 H 2.245082 2.574618 2.574954 1.018437 0.000000 6 H 2.245082 2.574954 3.157262 1.018437 1.646588 7 H 2.245082 3.157262 2.574618 1.018437 1.646588 8 H 1.209655 2.027699 2.027699 2.294253 3.157262 6 7 8 6 H 0.000000 7 H 1.646588 0.000000 8 H 2.574618 2.574954 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937102 2 1 0 -0.370448 -1.110535 -1.241642 3 1 0 -0.776528 0.876085 -1.241642 4 7 0 0.000000 0.000000 0.731446 5 1 0 -0.931313 -0.190802 1.096772 6 1 0 0.630896 -0.711140 1.096772 7 1 0 0.300417 0.901942 1.096772 8 1 0 1.146976 0.234450 -1.241642 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4968264 17.4946780 17.4946780 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4359714947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. SCF Done: E(RB3LYP) = -83.2246883968 A.U. after 7 cycles Convg = 0.1598D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000213004 0.000000000 0.000000000 2 1 0.000015806 -0.000009702 0.000042503 3 1 0.000015806 -0.000031958 -0.000029654 4 7 0.000165418 0.000000000 0.000000000 5 1 0.000000056 -0.000016668 0.000004985 6 1 0.000000056 0.000012651 0.000011943 7 1 0.000000056 0.000004017 -0.000016928 8 1 0.000015806 0.000041660 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213004 RMS 0.000057769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165586 RMS 0.000035323 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.48D-06 DEPred=-2.00D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 9.35D-03 DXNew= 2.4000D+00 2.8046D-02 Trust test= 1.24D+00 RLast= 9.35D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.09651 0.15409 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21085 0.26185 0.26185 0.28873 Eigenvalues --- 0.47688 0.47688 0.50029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.46854623D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29536 -0.34309 0.05223 -0.00451 Iteration 1 RMS(Cart)= 0.00031235 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 3.65D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28592 0.00005 0.00006 0.00012 0.00018 2.28610 R2 2.28592 0.00005 0.00006 0.00012 0.00018 2.28610 R3 3.15310 -0.00017 -0.00089 -0.00033 -0.00123 3.15187 R4 2.28592 0.00005 0.00006 0.00012 0.00018 2.28610 R5 1.92457 0.00002 -0.00006 0.00005 -0.00001 1.92456 R6 1.92457 0.00002 -0.00006 0.00005 -0.00001 1.92456 R7 1.92457 0.00002 -0.00006 0.00005 -0.00001 1.92456 A1 1.98770 0.00000 -0.00010 -0.00007 -0.00017 1.98753 A2 1.82529 0.00001 0.00012 0.00009 0.00021 1.82550 A3 1.98770 0.00000 -0.00010 -0.00007 -0.00017 1.98753 A4 1.82529 0.00001 0.00012 0.00009 0.00021 1.82550 A5 1.98770 0.00000 -0.00010 -0.00007 -0.00017 1.98753 A6 1.82529 0.00001 0.00012 0.00009 0.00021 1.82550 A7 1.93768 -0.00001 -0.00029 0.00014 -0.00015 1.93754 A8 1.93768 -0.00001 -0.00029 0.00014 -0.00015 1.93754 A9 1.93768 -0.00001 -0.00029 0.00014 -0.00015 1.93754 A10 1.88282 0.00001 0.00031 -0.00015 0.00016 1.88298 A11 1.88282 0.00001 0.00031 -0.00015 0.00016 1.88298 A12 1.88282 0.00001 0.00031 -0.00015 0.00016 1.88298 D1 -1.04675 0.00000 0.00033 -0.00054 -0.00020 -1.04695 D2 1.04765 0.00000 0.00033 -0.00054 -0.00020 1.04744 D3 -3.14114 0.00000 0.00033 -0.00054 -0.00020 -3.14135 D4 1.04765 0.00000 0.00033 -0.00054 -0.00020 1.04744 D5 -3.14114 0.00000 0.00033 -0.00054 -0.00020 -3.14135 D6 -1.04675 0.00000 0.00033 -0.00054 -0.00020 -1.04695 D7 -3.14114 0.00000 0.00033 -0.00054 -0.00020 -3.14135 D8 -1.04675 0.00000 0.00033 -0.00054 -0.00020 -1.04695 D9 1.04765 0.00000 0.00033 -0.00054 -0.00020 1.04744 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.130465D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2097 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6685 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0184 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0184 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8866 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5816 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8866 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5816 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8866 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.5816 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0211 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0211 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0211 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8778 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.8778 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.8778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9743 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0257 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -179.9743 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0257 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9743 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -59.9743 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -179.9743 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -59.9743 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 60.0257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.324286 0.016611 0.000000 2 1 0 1.628826 -0.353837 1.110535 3 1 0 1.628826 -0.759916 -0.876085 4 7 0 -0.344262 0.016611 0.000000 5 1 0 -0.709587 -0.914702 0.190802 6 1 0 -0.709587 0.647508 0.711140 7 1 0 -0.709587 0.317028 -0.901942 8 1 0 1.628826 1.163587 -0.234450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209655 0.000000 3 H 1.209655 2.027699 0.000000 4 N 1.668548 2.294253 2.294253 0.000000 5 H 2.245082 2.574618 2.574954 1.018437 0.000000 6 H 2.245082 2.574954 3.157262 1.018437 1.646588 7 H 2.245082 3.157262 2.574618 1.018437 1.646588 8 H 1.209655 2.027699 2.027699 2.294253 3.157262 6 7 8 6 H 0.000000 7 H 1.646588 0.000000 8 H 2.574618 2.574954 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937102 2 1 0 -0.370448 -1.110535 -1.241642 3 1 0 -0.776528 0.876085 -1.241642 4 7 0 0.000000 0.000000 0.731446 5 1 0 -0.931313 -0.190802 1.096772 6 1 0 0.630896 -0.711140 1.096772 7 1 0 0.300417 0.901942 1.096772 8 1 0 1.146976 0.234450 -1.241642 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4968264 17.4946780 17.4946780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54785 -0.54785 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66865 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18500 1.18500 1.44147 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66067 1.76102 1.76102 2.00524 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27053 2.27053 2.29434 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44801 2.69205 2.69205 Alpha virt. eigenvalues -- 2.72453 2.90686 2.90686 3.04097 3.16396 Alpha virt. eigenvalues -- 3.21933 3.21933 3.40198 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581960 0.417397 0.417397 0.182716 -0.017516 -0.017516 2 H 0.417397 0.766617 -0.020047 -0.027545 -0.001438 -0.001434 3 H 0.417397 -0.020047 0.766617 -0.027545 -0.001434 0.003398 4 N 0.182716 -0.027545 -0.027545 6.476071 0.338530 0.338530 5 H -0.017516 -0.001438 -0.001434 0.338530 0.418918 -0.021356 6 H -0.017516 -0.001434 0.003398 0.338530 -0.021356 0.418918 7 H -0.017516 0.003398 -0.001438 0.338530 -0.021356 -0.021356 8 H 0.417397 -0.020047 -0.020047 -0.027545 0.003398 -0.001438 7 8 1 B -0.017516 0.417397 2 H 0.003398 -0.020047 3 H -0.001438 -0.020047 4 N 0.338530 -0.027545 5 H -0.021356 0.003398 6 H -0.021356 -0.001438 7 H 0.418918 -0.001434 8 H -0.001434 0.766617 Mulliken atomic charges: 1 1 B 0.035682 2 H -0.116900 3 H -0.116900 4 N -0.591743 5 H 0.302253 6 H 0.302253 7 H 0.302253 8 H -0.116900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315017 4 N 0.315017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3077 YYY= 0.9059 ZZZ= 18.3851 XYY= 1.3077 XXY= -0.9059 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2802 YYYY= -34.2802 ZZZZ= -106.7279 XXXY= 0.0000 XXXZ= -0.6441 YYYX= 0.0000 YYYZ= 0.4473 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4267 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= -0.4473 YYXZ= 0.6441 ZZXY= 0.0000 N-N= 4.043597149474D+01 E-N=-2.729601080691D+02 KE= 8.236795733071D+01 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JRC10|20-Jan-2013|0| |# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3_Optimization||0,1|B, 1.3242861292,0.016611299,-0.0000000013|H,1.6288262186,-0.3538371279,1. 110535326|H,1.6288262185,-0.7599162925,-0.8760854136|N,-0.3442616328,0 .0166112978,-0.000000001|H,-0.7095874341,-0.9147021442,0.1908022829|H, -0.709587435,0.6475076434,0.7111399567|H,-0.7095874351,0.3170283936,-0 .9019422423|H,1.6288262173,1.163587318,-0.2344499164||Version=EM64W-G0 9RevC.01|State=1-A|HF=-83.2246884|RMSD=1.598e-009|RMSF=5.777e-005|Dipo le=-2.1885453,0.,0.|Quadrupole=-0.2644633,0.1322317,0.1322317,0.,0.,0. |PG=C03 [C3(B1N1),X(H6)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 14:21:38 2013.